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Theory of the charge recombination reaction rate in dye sensitised solar cells
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Maggio, Emanuele (2013) Theory of the charge recombination reaction rate in dye sensitised solar cells. PhD thesis, University of Warwick.
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WRAP_THESIS_Maggio_2013.pdf - Submitted Version Download (5Mb) | Preview |
Official URL: http://webcat.warwick.ac.uk/record=b2688870~S1
Abstract
In this thesis we present a theoretical approach to the study of the charge
recombination reaction in dye sensitised solar cells. An expression for the charge
transfer rate at the semiconductor-molecule interface has been derived in chapter 2,
within the theoretical framework of the non-adiabatic electron transfer.
Computational procedures are presented in chapters 3 and 4 for realistic systems and
the comparison with experimental data is reported. In chapter 5 we explore some
strategies to impede the charge recombination reaction and we assess the impact of
lattice defects on these strategies. In chapters 6 and 7 we present two innovative
approaches to minimise the charge recombination rate, based on the partitioning
scheme applied in chapter 2. We then suggest alternative designs for the molecular
sensitiser and test the rationale of the strategies proposed with calculations of
realistic systems at the Density Functional level of theory. A phenomenological
model of the electron at the semiconductor-solvent interface is presented in chapter 8
to test one of the assumptions underpinning the theoretical scheme.
| Item Type: | Thesis or Dissertation (PhD) | ||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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| Library of Congress Subject Headings (LCSH): | Charge transfer, Dye-sensitized solar cells, Density functionals | ||||
| Official Date: | September 2013 | ||||
| Dates: |
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| Institution: | University of Warwick | ||||
| Theses Department: | Department of Chemistry; Centre for Scientific Computing | ||||
| Thesis Type: | PhD | ||||
| Publication Status: | Unpublished | ||||
| Supervisor(s)/Advisor: | Troisi, Alessandro | ||||
| Sponsors: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
| Extent: | ix, 191 leaves. | ||||
| Language: | eng |
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